Book/Report

FZJ-2017-01971

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Untersuchungen zum Fehlerverhalten der Ewald-Summation für hydrodynamische Wechselwirkungen

Westphal, L. (Corresponding author)FZJ*

2009
Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich

Please use a persistent id in citations: http://hdl.handle.net/2128/13901

Report No.: Juel-4306

Abstract: The Ewald summation is a well-known method, especially in electrostatics, for calculating long-range interactions between particles in systems with periodic boundary conditions. These calculations utilize two rapidly converging infinite sums, representing the short- and long-range interactions. The obvious inability of a computer simulation to handle an infinite number of summands leads to an error that depends on the cutoff parameters used. The focus of this thesis was the estimation of the approximation error as a function of the cutoff-parameters of both sums. These results were verified in a Brownian dynamics simulation. In addition to accuracy, the computation time of a simulation is a crucial factor. Therefore estimates of the influence of relevant parameters and system size on the run time were made in order to gain accurate results within the shortest possible time.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

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Database coverage:

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